[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C19H29NO5 — CID 70552556

IUPAC[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CC(N)CO)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-8-7-12(9-13(20)11-21)10-15(14)25-17(23)19(4,5)6/h7-8,10,13,21H,9,11,20H2,1-6H3
InChIKeyVRRTWDZLEBOICA-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.45
Rot. Bonds5

About [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 70552556) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
PubChem CID70552556
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CC(N)CO)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-8-7-12(9-13(20)11-21)10-15(14)25-17(23)19(4,5)6/h7-8,10,13,21H,9,11,20H2,1-6H3
InChIKeyVRRTWDZLEBOICA-UHFFFAOYSA-N
XLogP2.45
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91346251
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 66944567
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91519351
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride
CID 46935248
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 25065635
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 70552556) is [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(CC(N)CO)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The InChIKey is VRRTWDZLEBOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-8-7-12(9-13(20)11-21)10-15(14)25-17(23)19(4,5)6/h7-8,10,13,21H,9,11,20H2,1-6H3.
What are the key properties of [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 351.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70552556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).